GENERAL INFO

Title: 000091953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 Cl 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1080.66453302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3750 -1.9141 0.6106 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0098 -101.2887 -100.9127 -14.7847 9.5251 2.0139

JOB |

Energies

Energy Value Units
SCF Done: -1080.66456922 Eh
Zero-point correction 0.333878 Eh
Thermal correction to Energy 0.351248 Eh
Thermal correction to Enthalpy 0.352193 Eh
Thermal correction to Gibbs Free Energy 0.284833 Eh
Sum of electronic and zero-point Energies -1080.330691 Eh
Sum of electronic and thermal Energies -1080.313321 Eh
Sum of electronic and thermal Enthalpies -1080.312377 Eh
Sum of electronic and thermal Free Energies -1080.379736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2066 -1.9368 0.6206 2.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7423 -98.0921 -100.9738 -13.9304 9.4921 1.0978

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